Basic Information
Formula
Mg14GaCu
MP-ID
mp-1026884
Elements
3
Sites
16
Density
2.3049
g/cm³
Volume
341.16
ų
Cell a
6.2075
Å
Cell b
6.2075
Å
Cell c
10.2234
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.49 | 5.3759 | 18.3 | (1,0,-1,0) |
| 17.35 | 5.1117 | 4.9 | (0,0,0,2) |
| 24.02 | 3.7044 | 12.8 | (1,0,-1,2) |
| 28.76 | 3.1038 | 4.6 | (2,-1,-1,0) |
| 33.33 | 2.6879 | 25.8 | (2,0,-2,0) |
| 33.79 | 2.6530 | 5.9 | (2,-1,-1,2) |
| 35.11 | 2.5558 | 27.1 | (0,0,0,4) |
| 37.82 | 2.3791 | 100.0 | (2,0,-2,2) |
| 39.02 | 2.3083 | 4.4 | (1,0,-1,4) |
| 44.59 | 2.0319 | 1.5 | (3,-1,-2,0) |
| 46.00 | 1.9730 | 1.7 | (1,1,-2,4) |
| 48.19 | 1.8882 | 5.1 | (3,-1,-2,2) |
| 49.19 | 1.8522 | 16.6 | (2,0,-2,4) |
| 54.24 | 1.6911 | 1.5 | (3,0,-3,2) |
| 56.67 | 1.6243 | 1.2 | (1,0,-1,6) |
| 57.99 | 1.5905 | 1.3 | (3,-1,-2,4) |
| 59.57 | 1.5519 | 5.5 | (4,-2,-2,0) |
| 59.57 | 1.5519 | 10.9 | (2,2,-4,0) |
| 62.27 | 1.4910 | 1.0 | (4,-1,-3,0) |
| 64.78 | 1.4391 | 19.0 | (2,0,-2,6) |
| 70.01 | 1.3440 | 1.8 | (4,0,-4,0) |
| 71.07 | 1.3265 | 6.2 | (4,-2,-2,4) |
| 71.07 | 1.3265 | 12.4 | (2,2,-4,4) |
| 72.38 | 1.3056 | 1.4 | (3,-1,-2,6) |
Energy Properties
Formation Energy/atom
0.02250
eV/atom
Energy/atom
-1.84962
eV/atom
Energy above Hull
0.0644
eV/atom
Uncorrected Energy
-1.8496
eV/atom
Volume/atom
21.32
ų
c/a Ratio
1.6469
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.7157
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.077%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1809
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.906
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026884
Reference Citation
The crystal structure and related material properties of Mg14GaCu were obtained from the Materials Project database (MP-ID: mp-1026884, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Mg14GaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20753432
_cell_length_b 6.20753384
_cell_length_c 10.22336851
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000257
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14GaCu
_chemical_formula_sum 'Mg14 Ga1 Cu1'
_cell_volume 341.16373556
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.16438505 0.83219203 0.12500000 1.0
Mg Mg1 1 0.16645520 0.83322710 0.62500000 1.0
Mg Mg2 1 0.66780797 0.33561495 0.12500000 1.0
Mg Mg3 1 0.66677290 0.33354480 0.62500000 1.0
Mg Mg4 1 0.66780797 0.83219203 0.12500000 1.0
Mg Mg5 1 0.66677290 0.83322710 0.62500000 1.0
Mg Mg6 1 0.32949935 0.17050065 0.37177916 1.0
Mg Mg7 1 0.32949935 0.17050065 0.87822084 1.0
Mg Mg8 1 0.32949935 0.65899970 0.37177916 1.0
Mg Mg9 1 0.32949935 0.65899970 0.87822084 1.0
Mg Mg10 1 0.84100030 0.17050065 0.37177916 1.0
Mg Mg11 1 0.84100030 0.17050065 0.87822084 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37465615 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87534385 1.0
Ga Ga14 1 0.16666700 0.33333300 0.62500000 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
